GENERAL INFO
| Title: | picarbutrazox_E_CONF279_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/401353 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C20H23N7O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C11 | 1.459525 |
| O1 | C15 | 1.324095 |
| O2 | N7 | 1.346595 |
| O2 | C20 | 1.414606 |
| O3 | C15 | 1.209842 |
| N4 | H40 | 1.011251 |
| N4 | C16 | 1.387700 |
| N4 | C15 | 1.365709 |
| N5 | C17 | 1.327682 |
| N5 | C16 | 1.325902 |
| N6 | N9 | 1.323091 |
| N6 | C30 | 1.448091 |
| N6 | C22 | 1.340966 |
| N7 | C18 | 1.275933 |
| N8 | C22 | 1.314329 |
| N8 | N10 | 1.325102 |
| N9 | N10 | 1.275112 |
| C11 | C12 | 1.522245 |
| C11 | C13 | 1.521840 |
| C11 | C14 | 1.521990 |
| C12 | H32 | 1.091547 |
| C12 | H31 | 1.087873 |
| C12 | H33 | 1.091025 |
| C13 | H36 | 1.091093 |
| C13 | H34 | 1.088486 |
| C13 | H35 | 1.091563 |
| C14 | H37 | 1.091361 |
| C14 | H39 | 1.089777 |
| C14 | H38 | 1.091302 |
| C16 | C21 | 1.396778 |
| C17 | C20 | 1.506890 |
| C17 | C23 | 1.386035 |
| C18 | C19 | 1.479785 |
| C18 | C22 | 1.459075 |
| C19 | C25 | 1.392984 |
| C19 | C26 | 1.392327 |
| C20 | H41 | 1.090512 |
| C20 | H42 | 1.094920 |
| C21 | C24 | 1.380583 |
| C21 | H43 | 1.076557 |
| C23 | C24 | 1.387755 |
| C23 | H44 | 1.079610 |
| C24 | H45 | 1.082286 |
| C25 | H46 | 1.082201 |
| C25 | C27 | 1.386001 |
| C26 | H47 | 1.082271 |
| C26 | C28 | 1.386687 |
| C27 | H48 | 1.082048 |
| C27 | C29 | 1.388266 |
| C28 | C29 | 1.387642 |
| C28 | H49 | 1.082030 |
| C29 | H50 | 1.082429 |
| C30 | H51 | 1.086483 |
| C30 | H52 | 1.085678 |
| C30 | H53 | 1.086352 |
Solvation input
| CPCM Dielectric | -0.04010233Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1385.00059249 | Eh |
| Nuclear Repulsion | 2720.73155093 | Eh |
| Electronic Energy | -4105.73214341 | Eh |
| One Electron Energy | -7290.62555603 | Eh |
| Two Electron Energy | 3184.89341261 | Eh |
| Potential Energy | -2764.22627348 | Eh |
| Kinetic Energy | 1379.22568100 | Eh |
| Virial Ratio | 2.00418707 | |
| Dispersion correction | -0.024711193 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -37.56152 | 34.39099 | -3.17054 |
| y | 23.33708 | -22.03651 | 1.30057 |
| z | -6.86612 | 7.86520 | 0.99909 |
| μ [Debye] | 9.07317 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1385.00059249 | Eh |
| Final Single Point Energy | -1385.02530368 | |
| CPCM Dielectric | -0.04010233 | Eh |
| Nuclear Repulsion | 2720.73155093 | Eh |
| Dispersion correction | -0.024711193 | Eh |
Report data
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